# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TbLPhen
_database_code_depnum_ccdc_archive 'CCDC 2101776'
loop_
_audit_author_name
_audit_author_address
'Chihiro Kachi-Terajima'
;Toho University
Japan
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H37 N10 O13 Tb'
_chemical_formula_weight         940.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.264(7)
_cell_length_b                   12.525(8)
_cell_length_c                   15.232(10)
_cell_angle_alpha                82.512(10)
_cell_angle_beta                 85.717(11)
_cell_angle_gamma                87.038(10)
_cell_volume                     1934(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7567
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      30.87

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.905
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14934
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         31.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11081
_reflns_number_gt                9944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.6989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11081
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6989(3) 0.6634(3) 0.1490(2) 0.0174(6) Uani 1 1 d . . . . .
H1A H 0.728247 0.714137 0.096791 0.021 Uiso 1 1 calc R U . . .
H1B H 0.719562 0.589089 0.135113 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7701(3) 0.6823(3) 0.2278(2) 0.0166(6) Uani 1 1 d . . . . .
C3 C 0.8197(3) 0.7363(3) 0.3499(2) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.8197(4) 0.7754(3) 0.4322(2) 0.0221(7) Uani 1 1 d . . . . .
H4 H 0.748569 0.818793 0.453525 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9284(4) 0.7479(3) 0.4812(3) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.929596 0.771624 0.537856 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0362(4) 0.6865(3) 0.4502(3) 0.0328(9) Uani 1 1 d . . . . .
H6 H 1.109935 0.672188 0.484756 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0360(4) 0.6469(3) 0.3703(3) 0.0303(8) Uani 1 1 d . . . . .
H7 H 1.108069 0.604673 0.348876 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9258(3) 0.6710(3) 0.3218(2) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.4974(3) 0.5798(2) 0.2186(2) 0.0175(6) Uani 1 1 d . . . . .
H9A H 0.424699 0.558678 0.186186 0.021 Uiso 1 1 calc R U . . .
H9B H 0.564960 0.520376 0.220603 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4472(3) 0.5927(2) 0.3112(2) 0.0159(6) Uani 1 1 d . . . . .
C11 C 0.3957(3) 0.6551(3) 0.4360(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.3780(4) 0.7150(3) 0.5075(2) 0.0199(6) Uani 1 1 d . . . . .
H12 H 0.401547 0.788104 0.501708 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3247(4) 0.6638(3) 0.5871(2) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.313210 0.702384 0.637002 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2872(4) 0.5563(3) 0.5964(2) 0.0246(7) Uani 1 1 d . . . . .
H14 H 0.248777 0.524718 0.651729 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3052(4) 0.4958(3) 0.5263(2) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.280443 0.423075 0.532253 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3613(3) 0.5465(3) 0.4469(2) 0.0168(6) Uani 1 1 d . . . . .
C17 C 0.4930(3) 0.7066(2) 0.0825(2) 0.0147(6) Uani 1 1 d . . . . .
H17 H 0.539600 0.767902 0.047203 0.018 Uiso 1 1 calc R U . . .
C18 C 0.5447(5) 0.6443(4) -0.0587(3) 0.0374(10) Uani 1 1 d . . . . .
H18A H 0.473755 0.685463 -0.089166 0.056 Uiso 1 1 calc R U . . .
H18B H 0.565135 0.577717 -0.085327 0.056 Uiso 1 1 calc R U . . .
H18C H 0.622440 0.687531 -0.064647 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3525(3) 0.7425(3) 0.1003(2) 0.0169(6) Uani 1 1 d . . . . .
C20 C 0.2531(4) 0.7205(3) 0.0469(2) 0.0217(7) Uani 1 1 d . . . . .
H20 H 0.271903 0.675726 0.001388 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1295(4) 0.7640(3) 0.0609(2) 0.0240(7) Uani 1 1 d . . . . .
H21 H 0.062534 0.750751 0.024373 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1017(3) 0.8293(3) 0.1303(2) 0.0208(6) Uani 1 1 d . . . . .
C23 C -0.0243(3) 0.8785(3) 0.1477(2) 0.0232(7) Uani 1 1 d . . . . .
H23 H -0.092497 0.871982 0.110177 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0463(3) 0.9344(3) 0.2176(3) 0.0246(7) Uani 1 1 d . . . . .
H24 H -0.130471 0.966972 0.228782 0.029 Uiso 1 1 calc R U . . .
C25 C 0.0549(3) 0.9457(3) 0.2757(2) 0.0206(6) Uani 1 1 d . . . . .
C26 C 0.0329(4) 0.9981(3) 0.3529(3) 0.0250(7) Uani 1 1 d . . . . .
H26 H -0.051250 1.028770 0.367689 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1331(4) 1.0043(3) 0.4061(2) 0.0249(7) Uani 1 1 d . . . . .
H27 H 0.118601 1.037188 0.458968 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2572(4) 0.9618(3) 0.3817(2) 0.0205(6) Uani 1 1 d . . . . .
H28 H 0.326354 0.968646 0.418435 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1815(3) 0.9022(3) 0.2583(2) 0.0171(6) Uani 1 1 d . . . . .
C30 C 0.2067(3) 0.8432(3) 0.1830(2) 0.0166(6) Uani 1 1 d . . . . .
C31 C 0.8099(9) 0.2365(5) 0.1910(4) 0.076(2) Uani 1 1 d . . . . .
H31A H 0.871905 0.227058 0.237629 0.114 Uiso 1 1 calc R U . . .
H31B H 0.847906 0.203671 0.139419 0.114 Uiso 1 1 calc R U . . .
H31C H 0.728601 0.201598 0.213442 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4006(7) 0.2158(4) 0.3063(5) 0.0613(18) Uani 1 1 d . . . . .
H32A H 0.454485 0.201344 0.357386 0.092 Uiso 1 1 calc R U . . .
H32B H 0.449488 0.192700 0.253801 0.092 Uiso 1 1 calc R U . . .
H32C H 0.320270 0.175890 0.318758 0.092 Uiso 1 1 calc R U . . .
C33 C 0.1802(6) 0.1311(4) 0.0817(3) 0.0442(11) Uani 1 1 d . . . . .
H33A H 0.247008 0.138342 0.122993 0.066 Uiso 1 1 calc R U . . .
H33B H 0.214600 0.083289 0.038509 0.066 Uiso 1 1 calc R U . . .
H33C H 0.102375 0.100465 0.114736 0.066 Uiso 1 1 calc R U . . .
H12S H 0.297(6) 0.342(4) 0.262(4) 0.040(14) Uiso 1 1 d . . . . .
N1 N 0.5550(3) 0.6791(2) 0.16782(17) 0.0146(5) Uani 1 1 d . . . . .
N2 N 0.7230(3) 0.7436(2) 0.28797(18) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.8908(3) 0.6389(2) 0.24312(19) 0.0191(5) Uani 1 1 d . . . . .
H3A H 0.938597 0.597726 0.209445 0.023 Uiso 1 1 calc R U . . .
N4 N 0.4475(3) 0.6826(2) 0.34880(18) 0.0162(5) Uani 1 1 d . . . . .
N5 N 0.3957(3) 0.5098(2) 0.36586(18) 0.0178(5) Uani 1 1 d . . . . .
H5A H 0.385734 0.444528 0.352600 0.021 Uiso 1 1 calc R U . . .
N6 N 0.3296(3) 0.8015(2) 0.16738(18) 0.0162(5) Uani 1 1 d . . . . .
N7 N 0.2839(3) 0.9123(2) 0.30978(18) 0.0170(5) Uani 1 1 d . . . . .
N8 N 0.6246(3) 0.9823(2) 0.3684(2) 0.0200(6) Uani 1 1 d . . . . .
N9 N 0.5629(3) 1.0001(2) 0.1029(2) 0.0227(6) Uani 1 1 d . . . . .
N10 N 0.1168(4) 0.4477(3) 0.1810(2) 0.0331(8) Uani 1 1 d . . . . .
O1 O 0.5047(3) 0.61807(19) 0.03336(15) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.5478(2) 0.9072(2) 0.39954(16) 0.0218(5) Uani 1 1 d . . . . .
O3 O 0.6450(3) 0.9958(2) 0.28479(17) 0.0235(5) Uani 1 1 d . . . . .
O4 O 0.6762(3) 1.0350(2) 0.41697(19) 0.0320(6) Uani 1 1 d . . . . .
O5 O 0.4614(3) 1.0115(2) 0.15449(18) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.6308(3) 0.91135(19) 0.11956(16) 0.0212(5) Uani 1 1 d . . . . .
O7 O 0.5950(4) 1.0689(2) 0.0418(2) 0.0381(7) Uani 1 1 d . . . . .
O8 O 0.1774(4) 0.5133(3) 0.2127(2) 0.0433(8) Uani 1 1 d . . . . .
O9 O 0.1570(4) 0.3514(3) 0.1814(2) 0.0453(9) Uani 1 1 d . . . . .
O10 O 0.0089(3) 0.4771(3) 0.1461(2) 0.0437(8) Uani 1 1 d . . . . .
O11 O 0.7827(5) 0.3493(4) 0.1655(3) 0.0639(11) Uani 1 1 d . . . . .
H11 H 0.853306 0.381023 0.154925 0.096 Uiso 1 1 calc R U . . .
O12 O 0.3693(4) 0.3244(3) 0.2909(3) 0.0506(10) Uani 1 1 d . . . . .
O13 O 0.1467(3) 0.2333(2) 0.03669(19) 0.0342(7) Uani 1 1 d . . . . .
H13S H 0.135685 0.278237 0.073264 0.051 Uiso 1 1 calc R U . . .
Tb1 Tb 0.51136(2) 0.84599(2) 0.25635(2) 0.01203(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.492(4) . ?
C1 C2 1.500(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.320(4) . ?
C2 N3 1.352(4) . ?
C3 C8 1.402(5) . ?
C3 C4 1.404(5) . ?
C3 N2 1.411(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.390(4) . ?
C9 C10 1.491(5) . ?
C9 N1 1.500(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.327(4) . ?
C10 N5 1.348(4) . ?
C11 C12 1.397(5) . ?
C11 N4 1.400(4) . ?
C11 C16 1.409(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 N5 1.388(4) . ?
C17 O1 1.411(4) . ?
C17 N1 1.483(4) . ?
C17 C19 1.504(5) . ?
C17 H17 1.0000 . ?
C18 O1 1.432(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.337(4) . ?
C19 C20 1.411(5) . ?
C20 C21 1.367(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(5) . ?
C21 H21 0.9500 . ?
C22 C30 1.422(4) . ?
C22 C23 1.425(5) . ?
C23 C24 1.347(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(5) . ?
C24 H24 0.9500 . ?
C25 C29 1.403(5) . ?
C25 C26 1.420(5) . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(5) . ?
C27 H27 0.9500 . ?
C28 N7 1.332(4) . ?
C28 H28 0.9500 . ?
C29 N7 1.377(4) . ?
C29 C30 1.444(5) . ?
C30 N6 1.356(4) . ?
C31 O11 1.434(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O12 1.376(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O13 1.410(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 Tb1 2.634(3) . ?
N2 Tb1 2.510(3) . ?
N3 H3A 0.8800 . ?
N4 Tb1 2.419(3) . ?
N5 H5A 0.8800 . ?
N6 Tb1 2.512(3) . ?
N7 Tb1 2.549(3) . ?
N8 O4 1.218(4) . ?
N8 O3 1.266(4) . ?
N8 O2 1.279(4) . ?
N9 O7 1.222(4) . ?
N9 O5 1.271(4) . ?
N9 O6 1.288(4) . ?
N10 O8 1.223(5) . ?
N10 O9 1.254(5) . ?
N10 O10 1.280(5) . ?
O2 Tb1 2.464(3) . ?
O3 Tb1 2.481(3) . ?
O5 Tb1 2.477(3) . ?
O6 Tb1 2.406(3) . ?
O11 H11 0.8400 . ?
O12 H12S 0.90(6) . ?
O13 H13S 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.3(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 N3 113.3(3) . . ?
N2 C2 C1 124.0(3) . . ?
N3 C2 C1 122.7(3) . . ?
C8 C3 C4 119.5(3) . . ?
C8 C3 N2 109.3(3) . . ?
C4 C3 N2 131.0(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 117.5(4) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
N3 C8 C7 132.1(3) . . ?
N3 C8 C3 105.1(3) . . ?
C7 C8 C3 122.8(3) . . ?
C10 C9 N1 114.2(3) . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N4 C10 N5 113.1(3) . . ?
N4 C10 C9 125.7(3) . . ?
N5 C10 C9 121.2(3) . . ?
C12 C11 N4 131.1(3) . . ?
C12 C11 C16 120.0(3) . . ?
N4 C11 C16 108.8(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N5 C16 C15 132.0(3) . . ?
N5 C16 C11 105.6(3) . . ?
C15 C16 C11 122.5(3) . . ?
O1 C17 N1 110.4(3) . . ?
O1 C17 C19 111.9(3) . . ?
N1 C17 C19 109.4(3) . . ?
O1 C17 H17 108.3 . . ?
N1 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 122.4(3) . . ?
N6 C19 C17 115.3(3) . . ?
C20 C19 C17 122.2(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C30 C22 C21 116.5(3) . . ?
C30 C22 C23 120.8(3) . . ?
C21 C22 C23 122.7(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C29 C25 C26 116.9(3) . . ?
C29 C25 C24 120.3(3) . . ?
C26 C25 C24 122.8(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N7 C28 C27 123.7(3) . . ?
N7 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
N7 C29 C25 123.4(3) . . ?
N7 C29 C30 117.8(3) . . ?
C25 C29 C30 118.8(3) . . ?
N6 C30 C22 123.2(3) . . ?
N6 C30 C29 117.9(3) . . ?
C22 C30 C29 118.8(3) . . ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O13 C33 H33A 109.5 . . ?
O13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 N1 C1 108.8(2) . . ?
C17 N1 C9 110.0(2) . . ?
C1 N1 C9 111.4(3) . . ?
C17 N1 Tb1 106.97(18) . . ?
C1 N1 Tb1 108.51(18) . . ?
C9 N1 Tb1 111.05(19) . . ?
C2 N2 C3 104.7(3) . . ?
C2 N2 Tb1 115.9(2) . . ?
C3 N2 Tb1 139.1(2) . . ?
C2 N3 C8 107.5(3) . . ?
C2 N3 H3A 126.2 . . ?
C8 N3 H3A 126.2 . . ?
C10 N4 C11 105.2(3) . . ?
C10 N4 Tb1 118.1(2) . . ?
C11 N4 Tb1 136.4(2) . . ?
C10 N5 C16 107.3(3) . . ?
C10 N5 H5A 126.4 . . ?
C16 N5 H5A 126.4 . . ?
C19 N6 C30 118.4(3) . . ?
C19 N6 Tb1 121.4(2) . . ?
C30 N6 Tb1 120.1(2) . . ?
C28 N7 C29 117.0(3) . . ?
C28 N7 Tb1 124.8(2) . . ?
C29 N7 Tb1 118.1(2) . . ?
O4 N8 O3 123.0(3) . . ?
O4 N8 O2 121.6(3) . . ?
O3 N8 O2 115.4(3) . . ?
O7 N9 O5 122.5(3) . . ?
O7 N9 O6 121.9(3) . . ?
O5 N9 O6 115.6(3) . . ?
O8 N10 O9 122.0(4) . . ?
O8 N10 O10 119.8(4) . . ?
O9 N10 O10 118.2(4) . . ?
C17 O1 C18 114.8(3) . . ?
N8 O2 Tb1 96.71(18) . . ?
N8 O3 Tb1 96.29(19) . . ?
N9 O5 Tb1 94.21(19) . . ?
N9 O6 Tb1 97.08(19) . . ?
C31 O11 H11 109.5 . . ?
C32 O12 H12S 115(3) . . ?
C33 O13 H13S 109.5 . . ?
O6 Tb1 N4 142.74(9) . . ?
O6 Tb1 O2 122.97(9) . . ?
N4 Tb1 O2 83.43(10) . . ?
O6 Tb1 O5 52.61(9) . . ?
N4 Tb1 O5 152.01(10) . . ?
O2 Tb1 O5 105.77(10) . . ?
O6 Tb1 O3 71.91(9) . . ?
N4 Tb1 O3 131.61(9) . . ?
O2 Tb1 O3 51.57(8) . . ?
O5 Tb1 O3 69.30(9) . . ?
O6 Tb1 N2 83.10(10) . . ?
N4 Tb1 N2 75.36(10) . . ?
O2 Tb1 N2 80.77(9) . . ?
O5 Tb1 N2 131.64(9) . . ?
O3 Tb1 N2 80.13(10) . . ?
O6 Tb1 N6 88.68(10) . . ?
N4 Tb1 N6 82.43(10) . . ?
O2 Tb1 N6 140.87(9) . . ?
O5 Tb1 N6 73.83(9) . . ?
O3 Tb1 N6 142.96(9) . . ?
N2 Tb1 N6 129.66(9) . . ?
O6 Tb1 N7 126.23(9) . . ?
N4 Tb1 N7 82.12(10) . . ?
O2 Tb1 N7 76.92(9) . . ?
O5 Tb1 N7 74.63(9) . . ?
O3 Tb1 N7 101.00(10) . . ?
N2 Tb1 N7 149.85(9) . . ?
N6 Tb1 N7 65.11(10) . . ?
O6 Tb1 N1 73.84(9) . . ?
N4 Tb1 N1 69.80(10) . . ?
O2 Tb1 N1 141.70(9) . . ?
O5 Tb1 N1 110.72(10) . . ?
O3 Tb1 N1 134.36(9) . . ?
N2 Tb1 N1 66.56(9) . . ?
N6 Tb1 N1 63.45(9) . . ?
N7 Tb1 N1 123.57(9) . . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.168

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TbLQ
_database_code_depnum_ccdc_archive 'CCDC 2101778'
loop_
_audit_author_name
_audit_author_address
'Chihiro Kachi-Terajima'
;Toho University
Japan
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 N8 O10 Tb'
_chemical_formula_weight         852.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1224(11)
_cell_length_b                   25.0927(18)
_cell_length_c                   18.9394(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.3250(10)
_cell_angle_gamma                90
_cell_volume                     7035.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.26

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             3440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.078
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54575
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.425
_diffrn_reflns_theta_max         31.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21063
_reflns_number_gt                16398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+11.8140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21063
_refine_ls_number_parameters     929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7761(2) 0.59601(13) 0.79469(19) 0.0183(6) Uani 1 1 d . . . . .
H1A H 0.813317 0.617537 0.839983 0.022 Uiso 1 1 calc R U . . .
H1B H 0.716652 0.589653 0.797077 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7638(2) 0.62523(12) 0.72254(19) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.7884(2) 0.65845(12) 0.62723(17) 0.0155(6) Uani 1 1 d . . . . .
C4 C 0.8215(2) 0.67530(14) 0.57304(19) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.878827 0.663794 0.575792 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7685(2) 0.70914(14) 0.5154(2) 0.0242(7) Uani 1 1 d . . . . .
H5 H 0.790307 0.721105 0.478300 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6829(2) 0.72652(14) 0.5099(2) 0.0249(7) Uani 1 1 d . . . . .
H6 H 0.648100 0.749652 0.469242 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6490(2) 0.71021(14) 0.5631(2) 0.0221(7) Uani 1 1 d . . . . .
H7 H 0.591538 0.721611 0.560080 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7033(2) 0.67627(13) 0.62139(18) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.7558(2) 0.50630(13) 0.74127(18) 0.0188(6) Uani 1 1 d . . . . .
H9A H 0.697121 0.524567 0.714832 0.023 Uiso 1 1 calc R U . . .
H9B H 0.746015 0.476367 0.771169 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7864(2) 0.48436(12) 0.68207(18) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.8595(2) 0.46869(12) 0.60981(18) 0.0170(6) Uani 1 1 d . . . . .
C12 C 0.9205(2) 0.46712(13) 0.57441(18) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.970086 0.491048 0.588690 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9058(2) 0.42922(14) 0.51750(19) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.946253 0.427106 0.492304 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8324(3) 0.39384(14) 0.4963(2) 0.0271(8) Uani 1 1 d . . . . .
H14 H 0.824691 0.368124 0.457374 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7711(3) 0.39551(14) 0.5305(2) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.721398 0.371636 0.515995 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7857(2) 0.43375(13) 0.58712(19) 0.0216(7) Uani 1 1 d . . . . .
C17 C 0.8602(2) 0.52283(13) 0.87453(18) 0.0191(6) Uani 1 1 d . . . . .
H17 H 0.896223 0.551519 0.910093 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8069(3) 0.5216(2) 0.9755(2) 0.0426(11) Uani 1 1 d . . . . .
H18A H 0.866412 0.508711 1.010496 0.064 Uiso 1 1 calc R U . . .
H18B H 0.760186 0.505961 0.989914 0.064 Uiso 1 1 calc R U . . .
H18C H 0.804985 0.560532 0.978822 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9233(2) 0.47722(13) 0.87726(18) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.9279(2) 0.42956(14) 0.9189(2) 0.0251(7) Uani 1 1 d . . . . .
H20 H 0.889851 0.424266 0.945821 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9888(2) 0.39133(14) 0.9192(2) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.993173 0.359179 0.946952 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0449(2) 0.39906(14) 0.8791(2) 0.0236(7) Uani 1 1 d . . . . .
C23 C 1.1098(3) 0.36178(15) 0.8762(2) 0.0303(8) Uani 1 1 d . . . . .
H23 H 1.117840 0.328669 0.902393 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1606(3) 0.37418(15) 0.8351(2) 0.0320(9) Uani 1 1 d . . . . .
H24 H 1.204700 0.349383 0.834239 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1499(2) 0.42223(14) 0.7941(2) 0.0260(7) Uani 1 1 d . . . . .
H25 H 1.186037 0.428872 0.765754 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0874(2) 0.45998(13) 0.79459(19) 0.0191(6) Uani 1 1 d . . . . .
C27 C 1.0352(2) 0.44792(13) 0.83824(19) 0.0187(6) Uani 1 1 d . . . . .
C28 C 0.2810(2) 0.60144(14) 0.7931(2) 0.0222(7) Uani 1 1 d . . . . .
H28A H 0.222092 0.608774 0.796004 0.027 Uiso 1 1 calc R U . . .
H28B H 0.320169 0.583487 0.841407 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2671(2) 0.56558(13) 0.72692(19) 0.0196(6) Uani 1 1 d . . . . .
C30 C 0.2897(2) 0.52005(13) 0.63908(19) 0.0202(6) Uani 1 1 d . . . . .
C31 C 0.3191(2) 0.49773(13) 0.58534(19) 0.0217(7) Uani 1 1 d . . . . .
H31 H 0.369725 0.511770 0.577902 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2716(2) 0.45446(14) 0.5434(2) 0.0265(7) Uani 1 1 d . . . . .
H32 H 0.290266 0.438750 0.506450 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1969(2) 0.43307(14) 0.5537(2) 0.0270(7) Uani 1 1 d . . . . .
H33 H 0.166652 0.403070 0.524080 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1661(2) 0.45463(14) 0.6060(2) 0.0236(7) Uani 1 1 d . . . . .
H34 H 0.115160 0.440546 0.612983 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2139(2) 0.49798(13) 0.64777(19) 0.0197(6) Uani 1 1 d . . . . .
C36 C 0.2543(2) 0.68904(14) 0.7336(2) 0.0243(7) Uani 1 1 d . . . . .
H36A H 0.252596 0.721407 0.762886 0.029 Uiso 1 1 calc R U . . .
H36B H 0.194285 0.671789 0.716506 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2701(2) 0.70553(13) 0.6641(2) 0.0206(7) Uani 1 1 d . . . . .
C38 C 0.3280(2) 0.71686(13) 0.5793(2) 0.0218(7) Uani 1 1 d . . . . .
C39 C 0.3812(2) 0.71715(14) 0.5366(2) 0.0252(7) Uani 1 1 d . . . . .
H39 H 0.436143 0.697717 0.552773 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3504(3) 0.74704(16) 0.4695(2) 0.0333(9) Uani 1 1 d . . . . .
H40 H 0.385056 0.747942 0.438967 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2694(3) 0.77595(16) 0.4455(2) 0.0355(9) Uani 1 1 d . . . . .
H41 H 0.250436 0.795651 0.398896 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2164(3) 0.77657(16) 0.4877(2) 0.0341(9) Uani 1 1 d . . . . .
H42 H 0.161680 0.796218 0.471762 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2481(2) 0.74671(14) 0.5550(2) 0.0245(7) Uani 1 1 d . . . . .
C44 C 0.3718(2) 0.67661(16) 0.8627(2) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.414478 0.649714 0.897235 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3027(4) 0.6568(2) 0.9525(3) 0.0605(15) Uani 1 1 d . . . . .
H45A H 0.258404 0.629784 0.923567 0.091 Uiso 1 1 calc R U . . .
H45B H 0.280784 0.675773 0.986978 0.091 Uiso 1 1 calc R U . . .
H45C H 0.360389 0.639529 0.982795 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4265(2) 0.72307(15) 0.8516(2) 0.0284(8) Uani 1 1 d . . . . .
C47 C 0.4310(3) 0.77297(17) 0.8860(2) 0.0364(10) Uani 1 1 d . . . . .
H47 H 0.400490 0.779364 0.918969 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4807(3) 0.81246(17) 0.8709(3) 0.0376(10) Uani 1 1 d . . . . .
H48 H 0.484103 0.846756 0.893088 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5268(2) 0.80229(15) 0.8224(2) 0.0276(8) Uani 1 1 d . . . . .
C50 C 0.5782(3) 0.84081(15) 0.8028(2) 0.0321(8) Uani 1 1 d . . . . .
H50 H 0.582488 0.876293 0.821382 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6215(2) 0.82624(15) 0.7566(2) 0.0295(8) Uani 1 1 d . . . . .
H51 H 0.657855 0.851781 0.745093 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6141(2) 0.77469(14) 0.7257(2) 0.0246(7) Uani 1 1 d . . . . .
H52 H 0.644797 0.766234 0.693459 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5628(2) 0.73609(13) 0.7417(2) 0.0207(7) Uani 1 1 d . . . . .
C54 C 0.5196(2) 0.75068(14) 0.79185(19) 0.0208(7) Uani 1 1 d . . . . .
C55 C -0.0067(3) 0.7781(2) 0.6077(4) 0.0656(16) Uani 1 1 d . . . . .
H55A H 0.011738 0.757014 0.655057 0.098 Uiso 1 1 calc R U . . .
H55B H -0.037325 0.754917 0.563279 0.098 Uiso 1 1 calc R U . . .
H55C H -0.047910 0.806420 0.608855 0.098 Uiso 1 1 calc R U . . .
C56 C 0.5084(3) 0.4056(3) 0.5933(4) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.478787 0.427500 0.619381 0.131 Uiso 1 1 calc R U . . .
H56B H 0.474347 0.372518 0.575208 0.131 Uiso 1 1 calc R U . . .
H56C H 0.510596 0.425303 0.549399 0.131 Uiso 1 1 calc R U . . .
C57 C 0.1778(4) 0.8295(2) 0.8000(3) 0.0688(16) Uani 1 1 d . . . . .
H57A H 0.142885 0.798911 0.771347 0.103 Uiso 1 1 calc R U . . .
H57B H 0.190636 0.825181 0.854785 0.103 Uiso 1 1 calc R U . . .
H57C H 0.234751 0.831781 0.793011 0.103 Uiso 1 1 calc R U . . .
C58 C 0.1259(4) 0.8783(2) 0.7716(3) 0.0554(13) Uani 1 1 d . . . . .
H58A H 0.064915 0.874351 0.771923 0.066 Uiso 1 1 calc R U . . .
H58B H 0.156395 0.908600 0.805410 0.066 Uiso 1 1 calc R U . . .
C59 C 0.0865(5) 0.9427(2) 0.6688(3) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.129386 0.969251 0.702598 0.095 Uiso 1 1 calc R U . . .
H59B H 0.026732 0.948628 0.670658 0.095 Uiso 1 1 calc R U . . .
C60 C 0.0798(7) 0.9486(3) 0.5878(4) 0.120(3) Uani 1 1 d . . . . .
H60A H 0.136610 0.937270 0.585135 0.180 Uiso 1 1 calc R U . . .
H60B H 0.068143 0.986037 0.572097 0.180 Uiso 1 1 calc R U . . .
H60C H 0.030205 0.926483 0.553427 0.180 Uiso 1 1 calc R U . . .
C61 C 0.5362(5) 0.2593(3) 0.6811(5) 0.094(3) Uani 1 1 d . . . . .
H61A H 0.489009 0.260409 0.701457 0.141 Uiso 1 1 calc R U . . .
H61B H 0.540243 0.223179 0.663022 0.141 Uiso 1 1 calc R U . . .
H61C H 0.521210 0.284399 0.638175 0.141 Uiso 1 1 calc R U . . .
C62 C 0.6210(5) 0.2737(2) 0.7404(4) 0.0726(19) Uani 1 1 d . . . . .
H62A H 0.668941 0.273942 0.720108 0.087 Uiso 1 1 calc R U . . .
H62B H 0.637994 0.247932 0.783365 0.087 Uiso 1 1 calc R U . . .
C63 C 0.6875(4) 0.3434(4) 0.8339(4) 0.106(3) Uani 1 1 d . . . . .
H63A H 0.740711 0.348233 0.820848 0.128 Uiso 1 1 calc R U . . .
H63B H 0.702204 0.316135 0.874901 0.128 Uiso 1 1 calc R U . . .
C64 C 0.6632(7) 0.3943(4) 0.8600(5) 0.142(5) Uani 1 1 d . . . . .
H64A H 0.642351 0.419657 0.817135 0.212 Uiso 1 1 calc R U . . .
H64B H 0.716220 0.408929 0.902062 0.212 Uiso 1 1 calc R U . . .
H64C H 0.614861 0.388154 0.878127 0.212 Uiso 1 1 calc R U . . .
N1 N 0.82124(17) 0.54457(10) 0.79550(15) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.82534(17) 0.62528(10) 0.69179(15) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.69030(17) 0.65462(10) 0.68310(15) 0.0174(5) Uani 1 1 d . . . . .
H3A H 0.642897 0.659183 0.694500 0.021 Uiso 1 1 calc R U . . .
N4 N 0.85799(17) 0.50078(10) 0.67010(15) 0.0156(5) Uani 1 1 d . . . . .
N5 N 0.74107(19) 0.44481(11) 0.63446(17) 0.0225(6) Uani 1 1 d . . . . .
H5A H 0.692040 0.428910 0.633639 0.027 Uiso 1 1 calc R U . . .
N7 N 1.02761(18) 0.62252(11) 0.65742(16) 0.0189(5) Uani 1 1 d . . . . .
N6 N 0.97479(17) 0.48603(10) 0.83902(15) 0.0169(5) Uani 1 1 d . . . . .
N8 N 1.0556(2) 0.62165(12) 0.89922(16) 0.0237(6) Uani 1 1 d . . . . .
N9 N 0.32292(18) 0.65204(11) 0.78579(17) 0.0217(6) Uani 1 1 d . . . . .
N10 N 0.32229(18) 0.56271(11) 0.68981(16) 0.0195(5) Uani 1 1 d . . . . .
N11 N 0.20121(18) 0.52852(11) 0.70347(16) 0.0192(5) Uani 1 1 d . . . . .
H11A H 0.158081 0.524510 0.720466 0.023 Uiso 1 1 calc R U . . .
N12 N 0.34000(18) 0.69039(11) 0.64802(16) 0.0196(6) Uani 1 1 d . . . . .
N13 N 0.21362(19) 0.73882(12) 0.61074(18) 0.0250(6) Uani 1 1 d . . . . .
H13A H 0.163888 0.752963 0.611192 0.030 Uiso 1 1 calc R U . . .
N14 N 0.46959(18) 0.71174(12) 0.80721(17) 0.0222(6) Uani 1 1 d . . . . .
N15 N 0.51845(19) 0.56886(12) 0.63528(17) 0.0237(6) Uani 1 1 d . . . . .
N16 N 0.5624(3) 0.5813(2) 0.8792(2) 0.0572(13) Uani 1 1 d . . . . .
O1 O 0.79118(16) 0.50642(10) 0.89815(14) 0.0249(5) Uani 1 1 d . . . . .
O2 O 1.07191(15) 0.50608(9) 0.75629(13) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.97443(15) 0.58362(9) 0.63286(13) 0.0193(5) Uani 1 1 d . . . . .
O4 O 1.05062(16) 0.63513(9) 0.72787(13) 0.0217(5) Uani 1 1 d . . . . .
O5 O 1.05536(17) 0.64765(10) 0.61538(14) 0.0272(5) Uani 1 1 d . . . . .
O6 O 1.09665(17) 0.58600(10) 0.87868(14) 0.0271(5) Uani 1 1 d . . . . .
O7 O 0.97135(16) 0.62676(10) 0.85786(14) 0.0252(5) Uani 1 1 d . . . . .
O8 O 1.09354(19) 0.65001(11) 0.95549(14) 0.0328(6) Uani 1 1 d . . . . .
O9 O 0.31556(18) 0.69532(12) 0.89805(16) 0.0374(7) Uani 1 1 d . . . . .
O10 O 0.55112(15) 0.68685(9) 0.71337(14) 0.0223(5) Uani 1 1 d . . . . .
O11 O 0.45338(15) 0.60164(9) 0.60669(14) 0.0229(5) Uani 1 1 d . . . . .
O12 O 0.54689(16) 0.56130(10) 0.70774(14) 0.0279(5) Uani 1 1 d . . . . .
O13 O 0.55193(19) 0.54592(12) 0.59653(16) 0.0380(7) Uani 1 1 d . . . . .
O14 O 0.59499(18) 0.61742(13) 0.85118(16) 0.0390(7) Uani 1 1 d . . . . .
O15 O 0.47836(19) 0.57125(14) 0.84196(17) 0.0435(8) Uani 1 1 d . . . . .
O16 O 0.6062(3) 0.5569(3) 0.9366(3) 0.129(3) Uani 1 1 d . . . . .
O17 O 0.0690(2) 0.80047(13) 0.60197(19) 0.0441(8) Uani 1 1 d . . . . .
H17A H 0.091825 0.823024 0.637154 0.066 Uiso 1 1 calc R U . . .
O18 O 0.59599(19) 0.39358(14) 0.64450(19) 0.0452(8) Uani 1 1 d . . . . .
H18 H 0.594081 0.375806 0.681410 0.068 Uiso 1 1 calc R U . . .
O19 O 0.1185(3) 0.88840(15) 0.6949(2) 0.0613(10) Uani 1 1 d . . . . .
O20 O 0.6102(2) 0.32709(16) 0.7670(2) 0.0588(10) Uani 1 1 d . . . . .
Tb1 Tb 0.96170(2) 0.56427(2) 0.75581(2) 0.01341(4) Uani 1 1 d . . . . .
Tb2 Tb 0.45229(2) 0.62857(2) 0.73226(2) 0.01827(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.479(4) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.335(4) . ?
C2 N3 1.343(4) . ?
C3 C4 1.397(4) . ?
C3 N2 1.402(4) . ?
C3 C8 1.405(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 N3 1.378(4) . ?
C9 N1 1.494(4) . ?
C9 C10 1.498(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.327(4) . ?
C10 N5 1.345(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.402(4) . ?
C11 N4 1.405(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 N5 1.381(4) . ?
C17 O1 1.414(4) . ?
C17 N1 1.479(4) . ?
C17 C19 1.518(4) . ?
C17 H17 1.0000 . ?
C18 O1 1.435(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.319(4) . ?
C19 C20 1.418(4) . ?
C20 C21 1.371(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.421(5) . ?
C22 C27 1.425(4) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 O2 1.335(4) . ?
C26 C27 1.427(4) . ?
C27 N6 1.369(4) . ?
C28 N9 1.471(4) . ?
C28 C29 1.487(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N10 1.336(4) . ?
C29 N11 1.348(4) . ?
C30 N10 1.395(4) . ?
C30 C31 1.398(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 N11 1.383(4) . ?
C36 N9 1.482(5) . ?
C36 C37 1.495(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N12 1.333(4) . ?
C37 N13 1.349(5) . ?
C38 C39 1.391(5) . ?
C38 C43 1.400(5) . ?
C38 N12 1.405(4) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(5) . ?
C42 H42 0.9500 . ?
C43 N13 1.389(5) . ?
C44 O9 1.404(4) . ?
C44 N9 1.488(4) . ?
C44 C46 1.526(5) . ?
C44 H44 1.0000 . ?
C45 O9 1.486(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N14 1.316(4) . ?
C46 C47 1.400(5) . ?
C47 C48 1.373(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(5) . ?
C48 H48 0.9500 . ?
C49 C54 1.404(5) . ?
C49 C50 1.415(5) . ?
C50 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.405(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 O10 1.330(4) . ?
C53 C54 1.430(4) . ?
C54 N14 1.370(4) . ?
C55 O17 1.386(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O18 1.393(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.460(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O19 1.434(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O19 1.472(7) . ?
C59 C60 1.501(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.431(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O20 1.465(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O20 1.441(7) . ?
C63 C64 1.478(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 Tb1 2.699(2) . ?
N2 Tb1 2.557(3) . ?
N3 H3A 0.8800 . ?
N4 Tb1 2.413(3) . ?
N5 H5A 0.8800 . ?
N7 O5 1.230(3) . ?
N7 O3 1.260(3) . ?
N7 O4 1.275(4) . ?
N6 Tb1 2.474(3) . ?
N8 O8 1.225(4) . ?
N8 O6 1.263(4) . ?
N8 O7 1.277(4) . ?
N9 Tb2 2.720(3) . ?
N10 Tb2 2.537(3) . ?
N11 H11A 0.8800 . ?
N12 Tb2 2.438(3) . ?
N13 H13A 0.8800 . ?
N14 Tb2 2.477(3) . ?
N15 O13 1.214(4) . ?
N15 O11 1.273(4) . ?
N15 O12 1.277(4) . ?
N16 O16 1.202(5) . ?
N16 O14 1.264(5) . ?
N16 O15 1.281(5) . ?
O2 Tb1 2.297(2) . ?
O3 Tb1 2.466(2) . ?
O4 Tb1 2.469(2) . ?
O6 Tb1 2.537(2) . ?
O7 Tb1 2.445(2) . ?
O10 Tb2 2.293(2) . ?
O11 Tb2 2.479(2) . ?
O12 Tb2 2.439(2) . ?
O14 Tb2 2.518(3) . ?
O15 Tb2 2.423(3) . ?
O17 H17A 0.8400 . ?
O18 H18 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.9(2) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 N3 113.6(3) . . ?
N2 C2 C1 123.2(3) . . ?
N3 C2 C1 123.2(3) . . ?
C4 C3 N2 131.8(3) . . ?
C4 C3 C8 119.4(3) . . ?
N2 C3 C8 108.8(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
N3 C8 C7 130.8(3) . . ?
N3 C8 C3 106.2(3) . . ?
C7 C8 C3 122.9(3) . . ?
N1 C9 C10 113.5(2) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 N5 113.1(3) . . ?
N4 C10 C9 125.5(3) . . ?
N5 C10 C9 121.3(3) . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 N4 130.5(3) . . ?
C16 C11 N4 108.8(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.8(3) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N5 C16 C15 131.9(3) . . ?
N5 C16 C11 105.8(3) . . ?
C15 C16 C11 122.2(3) . . ?
O1 C17 N1 110.8(2) . . ?
O1 C17 C19 111.7(3) . . ?
N1 C17 C19 108.8(3) . . ?
O1 C17 H17 108.5 . . ?
N1 C17 H17 108.5 . . ?
C19 C17 H17 108.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 122.7(3) . . ?
N6 C19 C17 114.5(3) . . ?
C20 C19 C17 122.8(3) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 124.8(3) . . ?
C21 C22 C27 117.1(3) . . ?
C23 C22 C27 118.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O2 C26 C25 124.7(3) . . ?
O2 C26 C27 118.2(3) . . ?
C25 C26 C27 117.2(3) . . ?
N6 C27 C22 121.4(3) . . ?
N6 C27 C26 116.3(3) . . ?
C22 C27 C26 122.3(3) . . ?
N9 C28 C29 111.4(3) . . ?
N9 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N9 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N10 C29 N11 113.0(3) . . ?
N10 C29 C28 124.6(3) . . ?
N11 C29 C28 122.1(3) . . ?
N10 C30 C31 131.7(3) . . ?
N10 C30 C35 109.2(3) . . ?
C31 C30 C35 119.1(3) . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 122.1(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 116.1(3) . . ?
C33 C34 H34 121.9 . . ?
C35 C34 H34 121.9 . . ?
N11 C35 C34 130.8(3) . . ?
N11 C35 C30 105.6(3) . . ?
C34 C35 C30 123.6(3) . . ?
N9 C36 C37 114.7(3) . . ?
N9 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
N9 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N12 C37 N13 112.8(3) . . ?
N12 C37 C36 125.2(3) . . ?
N13 C37 C36 122.0(3) . . ?
C39 C38 C43 120.3(3) . . ?
C39 C38 N12 130.5(3) . . ?
C43 C38 N12 109.2(3) . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 115.9(4) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 H42 122.0 . . ?
N13 C43 C42 131.4(3) . . ?
N13 C43 C38 105.5(3) . . ?
C42 C43 C38 123.1(3) . . ?
O9 C44 N9 114.4(3) . . ?
O9 C44 C46 109.2(3) . . ?
N9 C44 C46 107.0(3) . . ?
O9 C44 H44 108.7 . . ?
N9 C44 H44 108.7 . . ?
C46 C44 H44 108.7 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 C47 123.1(3) . . ?
N14 C46 C44 113.8(3) . . ?
C47 C46 C44 123.1(3) . . ?
C48 C47 C46 118.4(3) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C54 C49 C48 117.1(3) . . ?
C54 C49 C50 118.9(3) . . ?
C48 C49 C50 124.1(3) . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 122.1(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
O10 C53 C52 124.3(3) . . ?
O10 C53 C54 118.5(3) . . ?
C52 C53 C54 117.2(3) . . ?
N14 C54 C49 122.0(3) . . ?
N14 C54 C53 116.2(3) . . ?
C49 C54 C53 121.9(3) . . ?
O17 C55 H55A 109.5 . . ?
O17 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O17 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O18 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O19 C58 C57 109.1(4) . . ?
O19 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O19 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O19 C59 C60 108.0(5) . . ?
O19 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O19 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 O20 107.1(5) . . ?
C61 C62 H62A 110.3 . . ?
O20 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
O20 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
O20 C63 C64 106.7(7) . . ?
O20 C63 H63A 110.4 . . ?
C64 C63 H63A 110.4 . . ?
O20 C63 H63B 110.4 . . ?
C64 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 N1 C17 110.0(2) . . ?
C1 N1 C9 110.1(2) . . ?
C17 N1 C9 111.1(2) . . ?
C1 N1 Tb1 107.52(17) . . ?
C17 N1 Tb1 106.43(17) . . ?
C9 N1 Tb1 111.63(17) . . ?
C2 N2 C3 104.4(3) . . ?
C2 N2 Tb1 116.1(2) . . ?
C3 N2 Tb1 139.28(19) . . ?
C2 N3 C8 106.9(2) . . ?
C2 N3 H3A 126.5 . . ?
C8 N3 H3A 126.5 . . ?
C10 N4 C11 104.9(3) . . ?
C10 N4 Tb1 120.5(2) . . ?
C11 N4 Tb1 134.0(2) . . ?
C10 N5 C16 107.4(3) . . ?
C10 N5 H5A 126.3 . . ?
C16 N5 H5A 126.3 . . ?
O5 N7 O3 121.8(3) . . ?
O5 N7 O4 121.3(3) . . ?
O3 N7 O4 116.9(2) . . ?
C19 N6 C27 119.6(3) . . ?
C19 N6 Tb1 124.7(2) . . ?
C27 N6 Tb1 115.4(2) . . ?
O8 N8 O6 122.5(3) . . ?
O8 N8 O7 121.3(3) . . ?
O6 N8 O7 116.2(3) . . ?
C28 N9 C36 110.8(3) . . ?
C28 N9 C44 110.5(3) . . ?
C36 N9 C44 111.1(3) . . ?
C28 N9 Tb2 107.28(19) . . ?
C36 N9 Tb2 111.53(19) . . ?
C44 N9 Tb2 105.52(18) . . ?
C29 N10 C30 104.8(3) . . ?
C29 N10 Tb2 115.9(2) . . ?
C30 N10 Tb2 139.2(2) . . ?
C29 N11 C35 107.3(3) . . ?
C29 N11 H11A 126.3 . . ?
C35 N11 H11A 126.3 . . ?
C37 N12 C38 104.9(3) . . ?
C37 N12 Tb2 120.5(2) . . ?
C38 N12 Tb2 134.5(2) . . ?
C37 N13 C43 107.6(3) . . ?
C37 N13 H13A 126.2 . . ?
C43 N13 H13A 126.2 . . ?
C46 N14 C54 119.1(3) . . ?
C46 N14 Tb2 125.4(2) . . ?
C54 N14 Tb2 114.9(2) . . ?
O13 N15 O11 122.5(3) . . ?
O13 N15 O12 121.5(3) . . ?
O11 N15 O12 116.0(3) . . ?
O16 N16 O14 123.4(4) . . ?
O16 N16 O15 120.8(5) . . ?
O14 N16 O15 115.8(4) . . ?
C17 O1 C18 113.7(3) . . ?
C26 O2 Tb1 122.07(19) . . ?
N7 O3 Tb1 95.90(17) . . ?
N7 O4 Tb1 95.31(17) . . ?
N8 O6 Tb1 94.07(18) . . ?
N8 O7 Tb1 98.04(19) . . ?
C44 O9 C45 114.0(3) . . ?
C53 O10 Tb2 121.70(19) . . ?
N15 O11 Tb2 94.92(18) . . ?
N15 O12 Tb2 96.68(18) . . ?
N16 O14 Tb2 94.1(2) . . ?
N16 O15 Tb2 98.1(3) . . ?
C55 O17 H17A 109.5 . . ?
C56 O18 H18 109.5 . . ?
C58 O19 C59 112.4(4) . . ?
C63 O20 C62 112.5(5) . . ?
O2 Tb1 N4 84.94(8) . . ?
O2 Tb1 O7 126.68(8) . . ?
N4 Tb1 O7 139.96(8) . . ?
O2 Tb1 O3 77.02(8) . . ?
N4 Tb1 O3 77.83(8) . . ?
O7 Tb1 O3 128.11(8) . . ?
O2 Tb1 O4 86.83(8) . . ?
N4 Tb1 O4 129.63(8) . . ?
O7 Tb1 O4 81.20(8) . . ?
O3 Tb1 O4 51.92(7) . . ?
O2 Tb1 N6 67.80(8) . . ?
N4 Tb1 N6 76.47(9) . . ?
O7 Tb1 N6 92.45(9) . . ?
O3 Tb1 N6 137.73(8) . . ?
O4 Tb1 N6 142.91(8) . . ?
O2 Tb1 O6 75.63(8) . . ?
N4 Tb1 O6 150.84(8) . . ?
O7 Tb1 O6 51.26(8) . . ?
O3 Tb1 O6 117.52(8) . . ?
O4 Tb1 O6 71.46(8) . . ?
N6 Tb1 O6 76.13(8) . . ?
O2 Tb1 N2 154.30(8) . . ?
N4 Tb1 N2 80.77(8) . . ?
O7 Tb1 N2 76.39(8) . . ?
O3 Tb1 N2 79.14(8) . . ?
O4 Tb1 N2 86.01(8) . . ?
N6 Tb1 N2 128.16(8) . . ?
O6 Tb1 N2 124.79(8) . . ?
O2 Tb1 N1 127.98(8) . . ?
N4 Tb1 N1 68.41(8) . . ?
O7 Tb1 N1 72.26(8) . . ?
O3 Tb1 N1 133.78(8) . . ?
O4 Tb1 N1 144.48(8) . . ?
N6 Tb1 N1 63.03(8) . . ?
O6 Tb1 N1 107.06(8) . . ?
N2 Tb1 N1 65.36(8) . . ?
O10 Tb2 O15 128.11(10) . . ?
O10 Tb2 N12 82.75(9) . . ?
O15 Tb2 N12 140.41(9) . . ?
O10 Tb2 O12 83.47(9) . . ?
O15 Tb2 O12 80.99(10) . . ?
N12 Tb2 O12 132.38(9) . . ?
O10 Tb2 N14 67.94(8) . . ?
O15 Tb2 N14 93.83(11) . . ?
N12 Tb2 N14 74.02(9) . . ?
O12 Tb2 N14 139.03(9) . . ?
O10 Tb2 O11 75.81(8) . . ?
O15 Tb2 O11 126.60(10) . . ?
N12 Tb2 O11 80.28(8) . . ?
O12 Tb2 O11 52.15(8) . . ?
N14 Tb2 O11 137.52(9) . . ?
O10 Tb2 O14 76.42(10) . . ?
O15 Tb2 O14 51.70(10) . . ?
N12 Tb2 O14 146.60(10) . . ?
O12 Tb2 O14 71.02(9) . . ?
N14 Tb2 O14 74.06(10) . . ?
O11 Tb2 O14 118.48(8) . . ?
O10 Tb2 N10 154.70(9) . . ?
O15 Tb2 N10 74.10(10) . . ?
N12 Tb2 N10 84.31(9) . . ?
O12 Tb2 N10 89.39(9) . . ?
N14 Tb2 N10 128.45(9) . . ?
O11 Tb2 N10 80.63(8) . . ?
O14 Tb2 N10 123.97(10) . . ?
O10 Tb2 N9 127.06(8) . . ?
O15 Tb2 N9 72.97(9) . . ?
N12 Tb2 N9 68.02(9) . . ?
O12 Tb2 N9 148.23(9) . . ?
N14 Tb2 N9 62.15(8) . . ?
O11 Tb2 N9 135.59(8) . . ?
O14 Tb2 N9 104.74(9) . . ?
N10 Tb2 N9 66.42(8) . . ?

_refine_diff_density_max         1.342
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.125

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GdLPhen
_database_code_depnum_ccdc_archive 'CCDC 2101777'
loop_
_audit_author_name
_audit_author_address
'Chihiro Kachi-Terajima'
;Toho University
Japan
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 Gd N12 O10'
_chemical_formula_weight         924.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4520(12)
_cell_length_b                   27.477(3)
_cell_length_c                   12.9143(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.006(2)
_cell_angle_gamma                90
_cell_volume                     3565.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4540
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.85

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.938
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23668
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8455
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.3749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8455
_refine_ls_number_parameters     525
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4614(4) 0.61548(15) 0.4564(3) 0.0173(9) Uani 1 1 d . . . A 1
H1A H 0.443568 0.644483 0.495785 0.021 Uiso 1 1 calc R U . A 1
H1B H 0.466524 0.586816 0.503856 0.021 Uiso 1 1 calc R U . A 1
C2 C 0.3499(4) 0.60870(14) 0.3567(3) 0.0139(8) Uani 1 1 d . . . A 1
C3 C 0.2287(4) 0.61119(14) 0.1911(3) 0.0142(8) Uani 1 1 d . . . A 1
C4 C 0.1768(4) 0.61576(14) 0.0800(3) 0.0156(9) Uani 1 1 d . . . A 1
H4 H 0.228185 0.629309 0.036904 0.019 Uiso 1 1 calc R U . A 1
C5 C 0.0486(4) 0.60001(15) 0.0349(4) 0.0203(10) Uani 1 1 d . . . A 1
H5 H 0.011212 0.602479 -0.040830 0.024 Uiso 1 1 calc R U . A 1
C6 C -0.0275(4) 0.58047(15) 0.0981(4) 0.0215(10) Uani 1 1 d . . . A 1
H6 H -0.116340 0.570658 0.064222 0.026 Uiso 1 1 calc R U . A 1
C7 C 0.0215(4) 0.57491(15) 0.2079(4) 0.0204(10) Uani 1 1 d . . . A 1
H7 H -0.030590 0.561354 0.250485 0.024 Uiso 1 1 calc R U . A 1
C8 C 0.1523(4) 0.59038(14) 0.2529(3) 0.0161(9) Uani 1 1 d . . . A 1
C9 C 0.6577(4) 0.57387(14) 0.4256(3) 0.0137(8) Uani 1 1 d . . . A 1
H9A H 0.749744 0.575145 0.473286 0.016 Uiso 1 1 calc R U . A 1
H9B H 0.609678 0.547884 0.452662 0.016 Uiso 1 1 calc R U . A 1
C10 C 0.6618(4) 0.56129(14) 0.3136(3) 0.0138(8) Uani 1 1 d . . . A 1
C11 C 0.6349(4) 0.56121(14) 0.1413(3) 0.0142(8) Uani 1 1 d . . . A 1
C12 C 0.5975(4) 0.57077(15) 0.0309(3) 0.0172(9) Uani 1 1 d . . . A 1
H12 H 0.553184 0.600099 0.002937 0.021 Uiso 1 1 calc R U . A 1
C13 C 0.6272(4) 0.53612(16) -0.0362(3) 0.0198(10) Uani 1 1 d . . . A 1
H13 H 0.600129 0.541250 -0.111854 0.024 Uiso 1 1 calc R U . A 1
C14 C 0.6963(5) 0.49365(16) 0.0047(4) 0.0238(10) Uani 1 1 d . . . A 1
H14 H 0.717499 0.471033 -0.043715 0.029 Uiso 1 1 calc R U . A 1
C15 C 0.7343(4) 0.48377(16) 0.1136(4) 0.0211(10) Uani 1 1 d . . . A 1
H15 H 0.782600 0.455128 0.141335 0.025 Uiso 1 1 calc R U . A 1
C16 C 0.6991(4) 0.51746(15) 0.1809(3) 0.0170(9) Uani 1 1 d . . . A 1
C17 C 0.6766(4) 0.65338(15) 0.5146(3) 0.0129(8) Uani 1 1 d . . . A 1
H17 H 0.627752 0.684424 0.517420 0.015 Uiso 1 1 calc R U . A 1
C18 C 0.6922(7) 0.6638(2) 0.7005(4) 0.0463(15) Uani 1 1 d . . . A 1
H18A H 0.741069 0.693977 0.697430 0.069 Uiso 1 1 calc R U . A 1
H18B H 0.728338 0.648297 0.770825 0.069 Uiso 1 1 calc R U . A 1
H18C H 0.597831 0.671311 0.690219 0.069 Uiso 1 1 calc R U . A 1
C19 C 0.8012(4) 0.66528(14) 0.4825(3) 0.0141(8) Uani 1 1 d . . . A 1
C20 C 0.9253(4) 0.66988(15) 0.5593(3) 0.0164(8) Uani 1 1 d . . . A 1
H20 H 0.934466 0.663534 0.633259 0.020 Uiso 1 1 calc R U . A 1
C21 C 1.0326(4) 0.68367(14) 0.5252(3) 0.0163(9) Uani 1 1 d . . . A 1
H21 H 1.116914 0.688013 0.575969 0.020 Uiso 1 1 calc R U . A 1
C22 C 1.0182(4) 0.69142(14) 0.4152(3) 0.0142(8) Uani 1 1 d . . . A 1
C23 C 1.1271(4) 0.70428(15) 0.3742(3) 0.0168(9) Uani 1 1 d . . . A 1
H23 H 1.213195 0.708215 0.422690 0.020 Uiso 1 1 calc R U . A 1
C24 C 1.1099(4) 0.71095(15) 0.2678(3) 0.0169(9) Uani 1 1 d . . . A 1
H24 H 1.183812 0.719691 0.242381 0.020 Uiso 1 1 calc R U . A 1
C25 C 0.9811(4) 0.70498(14) 0.1924(3) 0.0143(8) Uani 1 1 d . . . A 1
C26 C 0.9599(4) 0.71080(14) 0.0808(3) 0.0179(9) Uani 1 1 d . . . A 1
H26 H 1.031893 0.719426 0.052787 0.022 Uiso 1 1 calc R U . A 1
C27 C 0.8356(4) 0.70399(15) 0.0127(3) 0.0186(9) Uani 1 1 d . . . A 1
H27 H 0.820158 0.707060 -0.063060 0.022 Uiso 1 1 calc R U . A 1
C28 C 0.7317(4) 0.69244(15) 0.0569(3) 0.0154(9) Uani 1 1 d . . . A 1
H28 H 0.645174 0.688507 0.009198 0.018 Uiso 1 1 calc R U . A 1
C29 C 0.8705(4) 0.69248(14) 0.2296(3) 0.0116(8) Uani 1 1 d . . . A 1
C30 C 0.8895(4) 0.68572(13) 0.3429(3) 0.0111(8) Uani 1 1 d . . . A 1
C31 C 0.6860(5) 0.52437(17) 0.7034(4) 0.0270(11) Uani 1 1 d . . . B 1
C32 C 0.8200(5) 0.53854(19) 0.7622(4) 0.0371(13) Uani 1 1 d . . . B 1
H32A H 0.818999 0.571825 0.789225 0.056 Uiso 1 1 calc R U . B 1
H32B H 0.877908 0.537082 0.714102 0.056 Uiso 1 1 calc R U . B 1
H32C H 0.853687 0.516304 0.822918 0.056 Uiso 1 1 calc R U . B 1
C33 C 0.6586(9) 0.3489(4) 0.3055(11) 0.125(5) Uani 1 1 d . U . C 1
C34 C 0.6944(9) 0.3646(3) 0.2182(6) 0.082(3) Uani 1 1 d D U . C 1
H34A H 0.618155 0.380309 0.167799 0.123 Uiso 1 1 calc R U . C 1
H34B H 0.723413 0.336776 0.182840 0.123 Uiso 1 1 calc R U . C 1
H34C H 0.767596 0.387954 0.240840 0.123 Uiso 1 1 calc R U . C 1
Gd1 Gd 0.55397(2) 0.67158(2) 0.24816(2) 0.01036(6) Uani 1 1 d . . . A 1
H3A H 0.209(5) 0.5737(18) 0.417(4) 0.038(15) Uiso 1 1 d . . . D 1
H5A H 0.737(5) 0.4973(17) 0.344(4) 0.028(14) Uiso 1 1 d . . . E 1
N1 N 0.5905(3) 0.62174(12) 0.4310(3) 0.0114(7) Uani 1 1 d . . . A 1
N2 N 0.3543(3) 0.62387(11) 0.2602(3) 0.0121(7) Uani 1 1 d . . . A 1
N3 N 0.2326(3) 0.58927(13) 0.3579(3) 0.0165(8) Uani 1 1 d . . . A 1
N4 N 0.6155(3) 0.58852(12) 0.2265(3) 0.0134(7) Uani 1 1 d . . . A 1
N5 N 0.7139(3) 0.51890(13) 0.2911(3) 0.0166(8) Uani 1 1 d . . . A 1
N6 N 0.7835(3) 0.67336(11) 0.3782(2) 0.0115(7) Uani 1 1 d . . . A 1
N7 N 0.7464(3) 0.68657(12) 0.1622(3) 0.0131(7) Uani 1 1 d . . . A 1
N8 N 0.3604(3) 0.70693(12) 0.0552(3) 0.0164(8) Uani 1 1 d . . . A 1
N9 N 0.5412(3) 0.76911(12) 0.3227(3) 0.0154(7) Uani 1 1 d . . . A 1
N10 N 0.0677(4) 0.55812(13) 0.5457(3) 0.0235(9) Uani 1 1 d . . . F 1
N11 N 0.5813(5) 0.51322(16) 0.6575(4) 0.0404(11) Uani 1 1 d . . . B 1
N12 N 0.6302(8) 0.3185(3) 0.3524(9) 0.138(4) Uani 1 1 d D . . C 1
O1 O 0.7058(3) 0.63140(10) 0.6170(2) 0.0177(6) Uani 1 1 d . . . A 1
O2 O 0.4482(3) 0.67402(10) 0.0553(2) 0.0187(6) Uani 1 1 d . . . A 1
O3 O 0.3560(3) 0.72176(10) 0.1469(2) 0.0169(6) Uani 1 1 d . . . A 1
O4 O 0.2873(3) 0.72206(11) -0.0288(2) 0.0262(8) Uani 1 1 d . . . A 1
O5 O 0.6084(3) 0.75909(10) 0.2576(2) 0.0149(6) Uani 1 1 d . . . A 1
O6 O 0.4984(3) 0.73230(10) 0.3664(2) 0.0161(6) Uani 1 1 d . . . A 1
O7 O 0.5157(3) 0.81069(10) 0.3434(2) 0.0209(7) Uani 1 1 d . . . A 1
O8 O -0.0136(3) 0.56442(12) 0.4575(3) 0.0338(8) Uani 1 1 d . . . F 1
O9 O 0.0370(4) 0.55664(13) 0.6313(3) 0.0393(9) Uani 1 1 d . . . F 1
O10 O 0.1918(3) 0.55399(11) 0.5497(2) 0.0255(7) Uani 1 1 d . . . F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.485(5) . ?
C1 C2 1.491(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.327(5) . ?
C2 N3 1.340(5) . ?
C3 C4 1.392(6) . ?
C3 C8 1.398(6) . ?
C3 N2 1.413(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(6) . ?
C7 H7 0.9500 . ?
C8 N3 1.384(5) . ?
C9 C10 1.499(5) . ?
C9 N1 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.326(5) . ?
C10 N5 1.351(5) . ?
C11 N4 1.393(5) . ?
C11 C12 1.395(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 N5 1.388(5) . ?
C17 O1 1.408(5) . ?
C17 N1 1.482(5) . ?
C17 C19 1.508(6) . ?
C17 H17 1.0000 . ?
C18 O1 1.436(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.327(5) . ?
C19 C20 1.404(6) . ?
C20 C21 1.366(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9500 . ?
C22 C30 1.419(5) . ?
C22 C23 1.426(6) . ?
C23 C24 1.349(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(6) . ?
C25 C29 1.412(6) . ?
C26 C27 1.367(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 N7 1.334(5) . ?
C28 H28 0.9500 . ?
C29 N7 1.358(5) . ?
C29 C30 1.433(5) . ?
C30 N6 1.353(5) . ?
C31 N11 1.134(6) . ?
C31 C32 1.450(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N12 1.118(11) . ?
C33 C34 1.353(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Gd1 N4 2.408(3) . ?
Gd1 O2 2.432(3) . ?
Gd1 O6 2.438(3) . ?
Gd1 O5 2.466(3) . ?
Gd1 N2 2.505(3) . ?
Gd1 N6 2.521(3) . ?
Gd1 O3 2.530(3) . ?
Gd1 N7 2.584(4) . ?
Gd1 N1 2.664(3) . ?
N3 H3A 0.97(5) . ?
N5 H5A 0.88(5) . ?
N8 O4 1.215(4) . ?
N8 O3 1.266(4) . ?
N8 O2 1.288(4) . ?
N9 O7 1.219(4) . ?
N9 O5 1.266(4) . ?
N9 O6 1.297(4) . ?
N10 O8 1.231(5) . ?
N10 O9 1.235(5) . ?
N10 O10 1.288(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 N3 113.9(3) . . ?
N2 C2 C1 123.4(4) . . ?
N3 C2 C1 122.6(4) . . ?
C4 C3 C8 120.3(4) . . ?
C4 C3 N2 131.2(4) . . ?
C8 C3 N2 108.5(3) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 116.0(4) . . ?
C6 C7 H7 122.0 . . ?
C8 C7 H7 122.0 . . ?
N3 C8 C7 131.4(4) . . ?
N3 C8 C3 106.3(4) . . ?
C7 C8 C3 122.3(4) . . ?
C10 C9 N1 112.6(3) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 N5 112.2(4) . . ?
N4 C10 C9 126.0(4) . . ?
N5 C10 C9 121.8(4) . . ?
N4 C11 C12 130.2(4) . . ?
N4 C11 C16 109.4(3) . . ?
C12 C11 C16 120.4(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.1(4) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C15 C16 N5 133.4(4) . . ?
C15 C16 C11 121.7(4) . . ?
N5 C16 C11 104.9(4) . . ?
O1 C17 N1 111.3(3) . . ?
O1 C17 C19 111.8(3) . . ?
N1 C17 C19 108.9(3) . . ?
O1 C17 H17 108.2 . . ?
N1 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 123.0(4) . . ?
N6 C19 C17 115.2(3) . . ?
C20 C19 C17 121.6(4) . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C30 117.9(4) . . ?
C21 C22 C23 122.7(4) . . ?
C30 C22 C23 119.5(4) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C29 117.7(4) . . ?
C26 C25 C24 122.3(4) . . ?
C29 C25 C24 119.9(4) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N7 C28 C27 124.1(4) . . ?
N7 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
N7 C29 C25 122.5(4) . . ?
N7 C29 C30 118.6(4) . . ?
C25 C29 C30 118.9(3) . . ?
N6 C30 C22 121.5(4) . . ?
N6 C30 C29 118.7(3) . . ?
C22 C30 C29 119.8(4) . . ?
N11 C31 C32 179.9(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 C34 149.8(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 Gd1 O2 88.15(10) . . ?
N4 Gd1 O6 147.00(10) . . ?
O2 Gd1 O6 120.22(9) . . ?
N4 Gd1 O5 149.81(11) . . ?
O2 Gd1 O5 93.29(9) . . ?
O6 Gd1 O5 52.65(9) . . ?
N4 Gd1 N2 76.40(11) . . ?
O2 Gd1 N2 85.81(10) . . ?
O6 Gd1 N2 88.44(10) . . ?
O5 Gd1 N2 133.78(10) . . ?
N4 Gd1 N6 81.96(11) . . ?
O2 Gd1 N6 139.65(10) . . ?
O6 Gd1 N6 85.23(10) . . ?
O5 Gd1 N6 77.52(10) . . ?
N2 Gd1 N6 128.66(10) . . ?
N4 Gd1 O3 131.54(10) . . ?
O2 Gd1 O3 51.66(9) . . ?
O6 Gd1 O3 69.42(9) . . ?
O5 Gd1 O3 68.83(9) . . ?
N2 Gd1 O3 74.97(10) . . ?
N6 Gd1 O3 145.71(9) . . ?
N4 Gd1 N7 80.61(11) . . ?
O2 Gd1 N7 75.11(10) . . ?
O6 Gd1 N7 120.55(10) . . ?
O5 Gd1 N7 70.71(10) . . ?
N2 Gd1 N7 150.48(10) . . ?
N6 Gd1 N7 64.72(10) . . ?
O3 Gd1 N7 108.27(10) . . ?
N4 Gd1 N1 68.77(11) . . ?
O2 Gd1 N1 146.67(10) . . ?
O6 Gd1 N1 78.31(10) . . ?
O5 Gd1 N1 118.86(9) . . ?
N2 Gd1 N1 66.07(10) . . ?
N6 Gd1 N1 62.75(10) . . ?
O3 Gd1 N1 129.43(10) . . ?
N7 Gd1 N1 121.62(10) . . ?
C17 N1 C1 108.2(3) . . ?
C17 N1 C9 110.5(3) . . ?
C1 N1 C9 112.0(3) . . ?
C17 N1 Gd1 104.7(2) . . ?
C1 N1 Gd1 109.8(2) . . ?
C9 N1 Gd1 111.3(2) . . ?
C2 N2 C3 104.4(3) . . ?
C2 N2 Gd1 117.9(2) . . ?
C3 N2 Gd1 137.3(3) . . ?
C2 N3 C8 106.8(4) . . ?
C2 N3 H3A 128(3) . . ?
C8 N3 H3A 125(3) . . ?
C10 N4 C11 105.5(3) . . ?
C10 N4 Gd1 118.9(3) . . ?
C11 N4 Gd1 134.8(3) . . ?
C10 N5 C16 107.9(3) . . ?
C10 N5 H5A 117(3) . . ?
C16 N5 H5A 134(3) . . ?
C19 N6 C30 119.1(3) . . ?
C19 N6 Gd1 120.9(3) . . ?
C30 N6 Gd1 119.9(2) . . ?
C28 N7 C29 117.4(4) . . ?
C28 N7 Gd1 124.9(3) . . ?
C29 N7 Gd1 117.5(3) . . ?
O4 N8 O3 123.3(4) . . ?
O4 N8 O2 120.9(4) . . ?
O3 N8 O2 115.8(3) . . ?
O7 N9 O5 123.0(3) . . ?
O7 N9 O6 120.8(4) . . ?
O5 N9 O6 116.2(3) . . ?
O8 N10 O9 123.3(4) . . ?
O8 N10 O10 118.7(4) . . ?
O9 N10 O10 118.0(4) . . ?
C17 O1 C18 113.5(3) . . ?
N8 O2 Gd1 98.2(2) . . ?
N8 O3 Gd1 94.2(2) . . ?
N9 O5 Gd1 94.7(2) . . ?
N9 O6 Gd1 95.2(2) . . ?

_refine_diff_density_max         1.507
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.138

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GdLQ
_database_code_depnum_ccdc_archive 'CCDC 2101779'
loop_
_audit_author_name
_audit_author_address
'Chihiro Kachi-Terajima'
;Toho University
Japan
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 Gd N8 O10'
_chemical_formula_weight         850.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1612(12)
_cell_length_b                   25.1081(19)
_cell_length_c                   18.9535(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.3990(10)
_cell_angle_gamma                90
_cell_volume                     7058.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.69

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             3432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.946
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54658
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         31.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21394
_reflns_number_gt                16725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+4.6219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21394
_refine_ls_number_parameters     929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77739(19) 0.59667(11) 0.79476(16) 0.0186(5) Uani 1 1 d . . . . .
H1A H 0.815039 0.618116 0.839960 0.022 Uiso 1 1 calc R U . . .
H1B H 0.718315 0.590424 0.797628 0.022 Uiso 1 1 calc R U . . .
C2 C 0.76426(18) 0.62602(10) 0.72260(16) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.78806(18) 0.65914(10) 0.62691(15) 0.0163(5) Uani 1 1 d . . . . .
C4 C 0.8212(2) 0.67616(11) 0.57308(16) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.878528 0.664875 0.575960 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7678(2) 0.71000(12) 0.51532(17) 0.0239(6) Uani 1 1 d . . . . .
H5 H 0.789424 0.722206 0.478316 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6829(2) 0.72675(12) 0.50986(17) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.647816 0.749533 0.468885 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6494(2) 0.71077(12) 0.56288(17) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.592001 0.722210 0.559678 0.027 Uiso 1 1 calc R U . . .
C8 C 0.70363(18) 0.67699(11) 0.62157(16) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.75663(18) 0.50700(11) 0.74074(16) 0.0200(5) Uani 1 1 d . . . . .
H9A H 0.746189 0.477175 0.770381 0.024 Uiso 1 1 calc R U . . .
H9B H 0.698413 0.525557 0.714081 0.024 Uiso 1 1 calc R U . . .
C10 C 0.78712(18) 0.48486(11) 0.68198(15) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.85920(18) 0.46888(10) 0.60948(15) 0.0173(5) Uani 1 1 d . . . . .
C12 C 0.92026(19) 0.46730(11) 0.57413(16) 0.0197(5) Uani 1 1 d . . . . .
H12 H 0.969625 0.491328 0.588212 0.024 Uiso 1 1 calc R U . . .
C13 C 0.9057(2) 0.42914(11) 0.51760(16) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.946443 0.426753 0.492839 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8324(2) 0.39396(12) 0.49602(17) 0.0270(7) Uani 1 1 d . . . . .
H14 H 0.824458 0.368462 0.456833 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7714(2) 0.39551(12) 0.53041(18) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.721874 0.371570 0.516103 0.034 Uiso 1 1 calc R U . . .
C16 C 0.78605(19) 0.43387(11) 0.58700(16) 0.0207(6) Uani 1 1 d . . . . .
C17 C 0.86109(18) 0.52291(11) 0.87424(16) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.897498 0.551397 0.909967 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8088(3) 0.52182(17) 0.9756(2) 0.0430(9) Uani 1 1 d . . . . .
H18A H 0.866333 0.506648 1.010698 0.065 Uiso 1 1 calc R U . . .
H18B H 0.760013 0.508290 0.988914 0.065 Uiso 1 1 calc R U . . .
H18C H 0.811346 0.560728 0.980025 0.065 Uiso 1 1 calc R U . . .
C19 C 0.92317(19) 0.47719(11) 0.87679(16) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.9277(2) 0.42961(12) 0.91774(18) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.889452 0.424261 0.944380 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9882(2) 0.39132(12) 0.91835(18) 0.0279(7) Uani 1 1 d . . . . .
H21 H 0.992084 0.359132 0.945840 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0448(2) 0.39906(12) 0.87868(17) 0.0236(6) Uani 1 1 d . . . . .
C23 C 1.1090(2) 0.36153(13) 0.8759(2) 0.0321(7) Uani 1 1 d . . . . .
H23 H 1.116624 0.328450 0.902097 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1600(2) 0.37357(13) 0.8350(2) 0.0319(7) Uani 1 1 d . . . . .
H24 H 1.203531 0.348504 0.833967 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1502(2) 0.42166(12) 0.79462(18) 0.0257(6) Uani 1 1 d . . . . .
H25 H 1.186722 0.428230 0.766787 0.031 Uiso 1 1 calc R U . . .
C26 C 1.08811(18) 0.45961(11) 0.79467(16) 0.0200(6) Uani 1 1 d . . . . .
C27 C 1.03548(19) 0.44783(11) 0.83823(16) 0.0190(5) Uani 1 1 d . . . . .
C28 C 0.2821(2) 0.60063(12) 0.79319(17) 0.0220(6) Uani 1 1 d . . . . .
H28A H 0.223660 0.607888 0.796727 0.026 Uiso 1 1 calc R U . . .
H28B H 0.321741 0.582536 0.841130 0.026 Uiso 1 1 calc R U . . .
C29 C 0.26723(19) 0.56499(11) 0.72626(17) 0.0200(6) Uani 1 1 d . . . . .
C30 C 0.28899(19) 0.51933(11) 0.63838(16) 0.0193(5) Uani 1 1 d . . . . .
C31 C 0.3174(2) 0.49686(11) 0.58443(17) 0.0231(6) Uani 1 1 d . . . . .
H31 H 0.367518 0.511061 0.576434 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2710(2) 0.45366(12) 0.54330(18) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.290131 0.437643 0.506914 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1960(2) 0.43239(12) 0.55335(18) 0.0277(7) Uani 1 1 d . . . . .
H33 H 0.165284 0.402622 0.523443 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1661(2) 0.45407(12) 0.60601(18) 0.0257(6) Uani 1 1 d . . . . .
H34 H 0.115527 0.439903 0.613282 0.031 Uiso 1 1 calc R U . . .
C35 C 0.21368(18) 0.49764(11) 0.64785(16) 0.0201(5) Uani 1 1 d . . . . .
C36 C 0.2549(2) 0.68848(12) 0.73341(18) 0.0243(6) Uani 1 1 d . . . . .
H36A H 0.253065 0.720742 0.762776 0.029 Uiso 1 1 calc R U . . .
H36B H 0.195105 0.671120 0.716170 0.029 Uiso 1 1 calc R U . . .
C37 C 0.27098(19) 0.70515(11) 0.66392(17) 0.0209(6) Uani 1 1 d . . . . .
C38 C 0.32773(19) 0.71679(11) 0.57905(17) 0.0211(6) Uani 1 1 d . . . . .
C39 C 0.3802(2) 0.71729(12) 0.53590(18) 0.0262(6) Uani 1 1 d . . . . .
H39 H 0.434972 0.697819 0.551695 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3494(2) 0.74726(14) 0.46910(19) 0.0330(7) Uani 1 1 d . . . . .
H40 H 0.383749 0.748212 0.438442 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2692(3) 0.77609(14) 0.4457(2) 0.0378(8) Uani 1 1 d . . . . .
H41 H 0.250071 0.795910 0.399279 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2166(2) 0.77670(14) 0.4880(2) 0.0334(7) Uani 1 1 d . . . . .
H42 H 0.162055 0.796398 0.472117 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2484(2) 0.74670(12) 0.55557(18) 0.0244(6) Uani 1 1 d . . . . .
C44 C 0.3729(2) 0.67617(13) 0.86233(18) 0.0274(7) Uani 1 1 d . . . . .
H44 H 0.415746 0.649336 0.896727 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3053(3) 0.65630(19) 0.9533(3) 0.0583(12) Uani 1 1 d . . . . .
H45A H 0.260744 0.629184 0.925279 0.087 Uiso 1 1 calc R U . . .
H45B H 0.284685 0.675438 0.988375 0.087 Uiso 1 1 calc R U . . .
H45C H 0.363243 0.639089 0.982862 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4266(2) 0.72247(13) 0.85181(18) 0.0282(7) Uani 1 1 d . . . . .
C47 C 0.4312(2) 0.77266(14) 0.8859(2) 0.0363(8) Uani 1 1 d . . . . .
H47 H 0.400828 0.779148 0.918900 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4803(2) 0.81208(14) 0.8705(2) 0.0364(8) Uani 1 1 d . . . . .
H48 H 0.483023 0.846466 0.892229 0.044 Uiso 1 1 calc R U . . .
C49 C 0.5271(2) 0.80210(13) 0.82255(18) 0.0278(7) Uani 1 1 d . . . . .
C50 C 0.5784(2) 0.84040(13) 0.8040(2) 0.0322(7) Uani 1 1 d . . . . .
H50 H 0.582732 0.875702 0.823165 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6220(2) 0.82644(12) 0.75797(19) 0.0300(7) Uani 1 1 d . . . . .
H51 H 0.657788 0.852244 0.746486 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6152(2) 0.77464(12) 0.72704(18) 0.0248(6) Uani 1 1 d . . . . .
H52 H 0.646083 0.766276 0.695045 0.030 Uiso 1 1 calc R U . . .
C53 C 0.56402(18) 0.73600(11) 0.74281(17) 0.0206(6) Uani 1 1 d . . . . .
C54 C 0.52026(19) 0.75028(12) 0.79255(17) 0.0231(6) Uani 1 1 d . . . . .
C55 C -0.0059(3) 0.77781(18) 0.6091(3) 0.0627(13) Uani 1 1 d . . . . .
H55A H 0.013403 0.753912 0.653599 0.094 Uiso 1 1 calc R U . . .
H55B H -0.040748 0.757645 0.562399 0.094 Uiso 1 1 calc R U . . .
H55C H -0.043512 0.806267 0.616015 0.094 Uiso 1 1 calc R U . . .
C56 C 0.5092(3) 0.4071(2) 0.5961(3) 0.091(2) Uani 1 1 d . . . . .
H56A H 0.481808 0.429697 0.623095 0.136 Uiso 1 1 calc R U . . .
H56B H 0.473884 0.374277 0.579171 0.136 Uiso 1 1 calc R U . . .
H56C H 0.510051 0.426134 0.551305 0.136 Uiso 1 1 calc R U . . .
C57 C 0.1790(4) 0.82901(19) 0.8001(3) 0.0667(14) Uani 1 1 d . . . . .
H57A H 0.146002 0.798353 0.770049 0.100 Uiso 1 1 calc R U . . .
H57B H 0.189780 0.823742 0.854331 0.100 Uiso 1 1 calc R U . . .
H57C H 0.236810 0.832512 0.795159 0.100 Uiso 1 1 calc R U . . .
C58 C 0.1253(3) 0.87776(18) 0.7714(2) 0.0529(11) Uani 1 1 d . . . . .
H58A H 0.064169 0.872987 0.770594 0.063 Uiso 1 1 calc R U . . .
H58B H 0.154403 0.908164 0.805530 0.063 Uiso 1 1 calc R U . . .
C59 C 0.0867(4) 0.94208(19) 0.6691(3) 0.0768(17) Uani 1 1 d . . . . .
H59A H 0.128692 0.968869 0.703036 0.092 Uiso 1 1 calc R U . . .
H59B H 0.026673 0.947439 0.670334 0.092 Uiso 1 1 calc R U . . .
C60 C 0.0807(6) 0.9482(3) 0.5880(3) 0.116(3) Uani 1 1 d . . . . .
H60A H 0.139208 0.939637 0.586568 0.173 Uiso 1 1 calc R U . . .
H60B H 0.064392 0.984982 0.570879 0.173 Uiso 1 1 calc R U . . .
H60C H 0.034699 0.923928 0.553916 0.173 Uiso 1 1 calc R U . . .
C61 C 0.5352(4) 0.2601(2) 0.6796(4) 0.087(2) Uani 1 1 d . . . . .
H61A H 0.487654 0.262110 0.699291 0.131 Uiso 1 1 calc R U . . .
H61B H 0.538491 0.223743 0.662070 0.131 Uiso 1 1 calc R U . . .
H61C H 0.521433 0.284865 0.636421 0.131 Uiso 1 1 calc R U . . .
C62 C 0.6210(4) 0.2743(2) 0.7401(3) 0.0649(14) Uani 1 1 d . . . . .
H62A H 0.669046 0.274214 0.720170 0.078 Uiso 1 1 calc R U . . .
H62B H 0.637248 0.248357 0.782860 0.078 Uiso 1 1 calc R U . . .
C63 C 0.6881(3) 0.3428(3) 0.8340(3) 0.096(2) Uani 1 1 d . . . . .
H63A H 0.741318 0.347390 0.821103 0.116 Uiso 1 1 calc R U . . .
H63B H 0.702125 0.315149 0.874300 0.116 Uiso 1 1 calc R U . . .
C64 C 0.6661(5) 0.3938(3) 0.8620(4) 0.115(3) Uani 1 1 d . . . . .
H64A H 0.649347 0.420407 0.820819 0.173 Uiso 1 1 calc R U . . .
H64B H 0.718734 0.406343 0.906232 0.173 Uiso 1 1 calc R U . . .
H64C H 0.615514 0.388362 0.877378 0.173 Uiso 1 1 calc R U . . .
Gd1 Gd 0.96297(2) 0.56485(2) 0.75583(2) 0.01390(4) Uani 1 1 d . . . . .
Gd2 Gd 0.45328(2) 0.62772(2) 0.73216(2) 0.01865(4) Uani 1 1 d . . . . .
N1 N 0.82223(15) 0.54490(9) 0.79532(13) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.82593(15) 0.62614(9) 0.69186(13) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.69096(15) 0.65505(9) 0.68308(13) 0.0184(5) Uani 1 1 d . . . . .
H3A H 0.643518 0.659306 0.694316 0.022 Uiso 1 1 calc R U . . .
N4 N 0.85803(15) 0.50104(9) 0.66943(13) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.74163(16) 0.44526(9) 0.63465(14) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.692711 0.429482 0.634007 0.027 Uiso 1 1 calc R U . . .
N6 N 0.97567(15) 0.48589(9) 0.83912(13) 0.0177(5) Uani 1 1 d . . . . .
N7 N 1.02840(16) 0.62313(9) 0.65647(14) 0.0183(5) Uani 1 1 d . . . . .
N8 N 1.05783(18) 0.62177(10) 0.90079(14) 0.0238(5) Uani 1 1 d . . . . .
N9 N 0.32382(16) 0.65147(10) 0.78554(14) 0.0214(5) Uani 1 1 d . . . . .
N10 N 0.32179(16) 0.56211(9) 0.68917(14) 0.0191(5) Uani 1 1 d . . . . .
N11 N 0.20128(16) 0.52812(9) 0.70339(14) 0.0201(5) Uani 1 1 d . . . . .
H11A H 0.158454 0.524222 0.720601 0.024 Uiso 1 1 calc R U . . .
N12 N 0.34001(16) 0.69019(9) 0.64746(14) 0.0206(5) Uani 1 1 d . . . . .
N13 N 0.21412(17) 0.73855(10) 0.61101(15) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.164500 0.752535 0.611651 0.030 Uiso 1 1 calc R U . . .
N14 N 0.47058(16) 0.71145(10) 0.80762(14) 0.0232(5) Uani 1 1 d . . . . .
N15 N 0.51906(17) 0.56872(10) 0.63375(15) 0.0245(5) Uani 1 1 d . . . . .
N16 N 0.5627(2) 0.57933(19) 0.87940(19) 0.0587(11) Uani 1 1 d . . . . .
O1 O 0.79239(14) 0.50681(9) 0.89773(12) 0.0250(4) Uani 1 1 d . . . . .
O2 O 1.07338(13) 0.50572(7) 0.75673(11) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.97538(13) 0.58394(8) 0.63237(11) 0.0203(4) Uani 1 1 d . . . . .
O4 O 1.05263(14) 0.63564(8) 0.72742(12) 0.0235(4) Uani 1 1 d . . . . .
O5 O 1.05506(15) 0.64821(9) 0.61387(12) 0.0276(5) Uani 1 1 d . . . . .
O6 O 1.09844(15) 0.58642(9) 0.87906(12) 0.0288(5) Uani 1 1 d . . . . .
O7 O 0.97335(15) 0.62671(8) 0.85992(12) 0.0265(5) Uani 1 1 d . . . . .
O8 O 1.09590(16) 0.64952(9) 0.95732(12) 0.0339(5) Uani 1 1 d . . . . .
O9 O 0.31632(16) 0.69434(10) 0.89792(14) 0.0380(6) Uani 1 1 d . . . . .
O10 O 0.55281(13) 0.68670(8) 0.71420(12) 0.0224(4) Uani 1 1 d . . . . .
O11 O 0.45387(14) 0.60142(8) 0.60609(12) 0.0241(4) Uani 1 1 d . . . . .
O12 O 0.54841(15) 0.56099(9) 0.70608(13) 0.0288(5) Uani 1 1 d . . . . .
O13 O 0.55221(17) 0.54629(10) 0.59412(14) 0.0380(6) Uani 1 1 d . . . . .
O14 O 0.59580(16) 0.61583(11) 0.85148(14) 0.0411(6) Uani 1 1 d . . . . .
O15 O 0.47894(17) 0.57029(12) 0.84283(15) 0.0457(7) Uani 1 1 d . . . . .
O16 O 0.6077(2) 0.5550(2) 0.9367(2) 0.129(2) Uani 1 1 d . . . . .
O17 O 0.06955(17) 0.79999(10) 0.60228(16) 0.0432(6) Uani 1 1 d . . . . .
H17A H 0.086211 0.826980 0.630638 0.065 Uiso 1 1 calc R U . . .
O18 O 0.59703(17) 0.39434(11) 0.64551(16) 0.0451(7) Uani 1 1 d . . . . .
H18 H 0.596151 0.376882 0.683016 0.068 Uiso 1 1 calc R U . . .
O19 O 0.1197(2) 0.88809(12) 0.69531(17) 0.0576(8) Uani 1 1 d . . . . .
O20 O 0.61127(19) 0.32719(13) 0.76694(16) 0.0529(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.486(3) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.338(3) . ?
C2 N2 1.339(3) . ?
C3 C4 1.394(4) . ?
C3 C8 1.401(4) . ?
C3 N2 1.406(3) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 N3 1.376(3) . ?
C9 C10 1.493(4) . ?
C9 N1 1.493(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.323(3) . ?
C10 N5 1.345(3) . ?
C11 C12 1.396(4) . ?
C11 C16 1.397(4) . ?
C11 N4 1.400(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 N5 1.388(4) . ?
C17 O1 1.410(3) . ?
C17 N1 1.480(3) . ?
C17 C19 1.513(4) . ?
C17 H17 1.0000 . ?
C18 O1 1.442(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.326(4) . ?
C19 C20 1.411(4) . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(4) . ?
C22 C27 1.421(4) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 O2 1.333(3) . ?
C26 C27 1.432(4) . ?
C27 N6 1.364(3) . ?
C28 N9 1.477(4) . ?
C28 C29 1.492(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N10 1.330(4) . ?
C29 N11 1.347(4) . ?
C30 C31 1.396(4) . ?
C30 N10 1.399(3) . ?
C30 C35 1.408(4) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.406(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 N11 1.379(4) . ?
C36 N9 1.485(4) . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N12 1.327(4) . ?
C37 N13 1.349(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.398(4) . ?
C38 N12 1.401(4) . ?
C39 C40 1.384(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(5) . ?
C42 H42 0.9500 . ?
C43 N13 1.384(4) . ?
C44 O9 1.410(3) . ?
C44 N9 1.488(4) . ?
C44 C46 1.511(4) . ?
C44 H44 1.0000 . ?
C45 O9 1.481(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N14 1.325(4) . ?
C46 C47 1.404(4) . ?
C47 C48 1.371(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(4) . ?
C49 C54 1.407(4) . ?
C50 C51 1.367(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 O10 1.335(3) . ?
C53 C54 1.431(4) . ?
C54 N14 1.364(4) . ?
C55 O17 1.393(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O18 1.392(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.474(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O19 1.432(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O19 1.469(5) . ?
C59 C60 1.508(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.450(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O20 1.452(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O20 1.434(6) . ?
C63 C64 1.482(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Gd1 O2 2.3161(19) . ?
Gd1 N4 2.433(2) . ?
Gd1 O7 2.464(2) . ?
Gd1 O3 2.4735(19) . ?
Gd1 O4 2.484(2) . ?
Gd1 N6 2.491(2) . ?
Gd1 O6 2.546(2) . ?
Gd1 N2 2.571(2) . ?
Gd1 N1 2.709(2) . ?
Gd2 O10 2.3090(19) . ?
Gd2 O15 2.441(3) . ?
Gd2 O12 2.454(2) . ?
Gd2 N12 2.460(3) . ?
Gd2 O11 2.483(2) . ?
Gd2 N14 2.495(2) . ?
Gd2 O14 2.524(2) . ?
Gd2 N10 2.553(2) . ?
Gd2 N9 2.727(2) . ?
N3 H3A 0.8800 . ?
N5 H5A 0.8800 . ?
N7 O5 1.229(3) . ?
N7 O3 1.265(3) . ?
N7 O4 1.281(3) . ?
N8 O8 1.220(3) . ?
N8 O6 1.266(3) . ?
N8 O7 1.280(3) . ?
N11 H11A 0.8800 . ?
N13 H13A 0.8800 . ?
N15 O13 1.220(3) . ?
N15 O11 1.273(3) . ?
N15 O12 1.275(3) . ?
N16 O16 1.206(5) . ?
N16 O15 1.272(4) . ?
N16 O14 1.278(5) . ?
O17 H17A 0.8400 . ?
O18 H18 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.3(2) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N3 C2 N2 113.7(2) . . ?
N3 C2 C1 123.6(2) . . ?
N2 C2 C1 122.7(2) . . ?
C4 C3 C8 119.7(2) . . ?
C4 C3 N2 131.4(2) . . ?
C8 C3 N2 108.9(2) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
N3 C8 C7 131.3(3) . . ?
N3 C8 C3 106.2(2) . . ?
C7 C8 C3 122.5(3) . . ?
C10 C9 N1 113.6(2) . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 N5 113.0(2) . . ?
N4 C10 C9 125.9(2) . . ?
N5 C10 C9 121.2(2) . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 N4 130.2(2) . . ?
C16 C11 N4 109.1(2) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.6(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
N5 C16 C15 132.1(3) . . ?
N5 C16 C11 105.4(2) . . ?
C15 C16 C11 122.4(3) . . ?
O1 C17 N1 110.8(2) . . ?
O1 C17 C19 111.6(2) . . ?
N1 C17 C19 109.0(2) . . ?
O1 C17 H17 108.5 . . ?
N1 C17 H17 108.5 . . ?
C19 C17 H17 108.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 122.1(3) . . ?
N6 C19 C17 114.6(2) . . ?
C20 C19 C17 123.3(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 124.6(3) . . ?
C21 C22 C27 117.0(3) . . ?
C23 C22 C27 118.4(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.3(3) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O2 C26 C25 124.9(3) . . ?
O2 C26 C27 118.1(2) . . ?
C25 C26 C27 117.0(3) . . ?
N6 C27 C22 121.4(3) . . ?
N6 C27 C26 116.6(2) . . ?
C22 C27 C26 121.9(3) . . ?
N9 C28 C29 111.1(2) . . ?
N9 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N9 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N10 C29 N11 113.5(2) . . ?
N10 C29 C28 124.4(2) . . ?
N11 C29 C28 121.7(2) . . ?
C31 C30 N10 132.0(3) . . ?
C31 C30 C35 119.3(3) . . ?
N10 C30 C35 108.6(2) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 116.7(3) . . ?
C33 C34 H34 121.7 . . ?
C35 C34 H34 121.7 . . ?
N11 C35 C34 131.1(3) . . ?
N11 C35 C30 106.1(2) . . ?
C34 C35 C30 122.8(3) . . ?
N9 C36 C37 114.4(2) . . ?
N9 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
N9 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N12 C37 N13 112.9(3) . . ?
N12 C37 C36 125.6(3) . . ?
N13 C37 C36 121.4(3) . . ?
C39 C38 C43 120.2(3) . . ?
C39 C38 N12 130.7(3) . . ?
C43 C38 N12 109.0(2) . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 116.1(3) . . ?
C41 C42 H42 121.9 . . ?
C43 C42 H42 121.9 . . ?
N13 C43 C42 131.6(3) . . ?
N13 C43 C38 105.8(3) . . ?
C42 C43 C38 122.6(3) . . ?
O9 C44 N9 114.1(2) . . ?
O9 C44 C46 109.3(3) . . ?
N9 C44 C46 107.6(2) . . ?
O9 C44 H44 108.6 . . ?
N9 C44 H44 108.6 . . ?
C46 C44 H44 108.6 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 C47 122.3(3) . . ?
N14 C46 C44 113.8(3) . . ?
C47 C46 C44 123.9(3) . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C54 119.4(3) . . ?
C50 C49 C48 124.0(3) . . ?
C54 C49 C48 116.6(3) . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 121.7(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
O10 C53 C52 124.0(3) . . ?
O10 C53 C54 118.5(3) . . ?
C52 C53 C54 117.5(3) . . ?
N14 C54 C49 122.3(3) . . ?
N14 C54 C53 116.4(2) . . ?
C49 C54 C53 121.2(3) . . ?
O17 C55 H55A 109.5 . . ?
O17 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O17 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O18 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O19 C58 C57 108.4(4) . . ?
O19 C58 H58A 110.0 . . ?
C57 C58 H58A 110.0 . . ?
O19 C58 H58B 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O19 C59 C60 107.9(4) . . ?
O19 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O19 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 O20 107.4(4) . . ?
C61 C62 H62A 110.2 . . ?
O20 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
O20 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
O20 C63 C64 107.9(5) . . ?
O20 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O20 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 Gd1 N4 84.94(7) . . ?
O2 Gd1 O7 126.23(7) . . ?
N4 Gd1 O7 139.62(7) . . ?
O2 Gd1 O3 77.26(7) . . ?
N4 Gd1 O3 77.73(7) . . ?
O7 Gd1 O3 129.05(7) . . ?
O2 Gd1 O4 86.92(7) . . ?
N4 Gd1 O4 129.50(7) . . ?
O7 Gd1 O4 82.09(7) . . ?
O3 Gd1 O4 51.88(6) . . ?
O2 Gd1 N6 67.41(7) . . ?
N4 Gd1 N6 76.26(7) . . ?
O7 Gd1 N6 91.84(7) . . ?
O3 Gd1 N6 137.42(7) . . ?
O4 Gd1 N6 142.99(7) . . ?
O2 Gd1 O6 75.54(7) . . ?
N4 Gd1 O6 150.84(7) . . ?
O7 Gd1 O6 51.02(7) . . ?
O3 Gd1 O6 117.61(7) . . ?
O4 Gd1 O6 71.55(7) . . ?
N6 Gd1 O6 76.32(7) . . ?
O2 Gd1 N2 154.68(7) . . ?
N4 Gd1 N2 80.63(7) . . ?
O7 Gd1 N2 76.84(7) . . ?
O3 Gd1 N2 79.40(7) . . ?
O4 Gd1 N2 86.38(7) . . ?
N6 Gd1 N2 127.87(7) . . ?
O6 Gd1 N2 124.84(7) . . ?
O2 Gd1 N1 127.47(7) . . ?
N4 Gd1 N1 68.09(7) . . ?
O7 Gd1 N1 72.12(7) . . ?
O3 Gd1 N1 133.61(7) . . ?
O4 Gd1 N1 144.94(7) . . ?
N6 Gd1 N1 62.91(7) . . ?
O6 Gd1 N1 107.24(7) . . ?
N2 Gd1 N1 65.19(7) . . ?
O10 Gd2 O15 127.94(8) . . ?
O10 Gd2 O12 83.07(7) . . ?
O15 Gd2 O12 82.16(8) . . ?
O10 Gd2 N12 82.89(8) . . ?
O15 Gd2 N12 139.96(8) . . ?
O12 Gd2 N12 131.85(7) . . ?
O10 Gd2 O11 76.08(7) . . ?
O15 Gd2 O11 127.27(8) . . ?
O12 Gd2 O11 51.84(7) . . ?
N12 Gd2 O11 80.08(7) . . ?
O10 Gd2 N14 67.55(7) . . ?
O15 Gd2 N14 93.61(9) . . ?
O12 Gd2 N14 138.97(8) . . ?
N12 Gd2 N14 73.86(8) . . ?
O11 Gd2 N14 137.17(8) . . ?
O10 Gd2 O14 76.50(9) . . ?
O15 Gd2 O14 51.48(9) . . ?
O12 Gd2 O14 71.21(8) . . ?
N12 Gd2 O14 146.90(8) . . ?
O11 Gd2 O14 118.68(7) . . ?
N14 Gd2 O14 74.42(8) . . ?
O10 Gd2 N10 155.11(7) . . ?
O15 Gd2 N10 74.27(9) . . ?
O12 Gd2 N10 90.22(7) . . ?
N12 Gd2 N10 83.91(8) . . ?
O11 Gd2 N10 80.92(7) . . ?
N14 Gd2 N10 128.04(7) . . ?
O14 Gd2 N10 123.87(9) . . ?
O10 Gd2 N9 126.62(7) . . ?
O15 Gd2 N9 72.78(8) . . ?
O12 Gd2 N9 149.15(8) . . ?
N12 Gd2 N9 67.74(8) . . ?
O11 Gd2 N9 135.39(7) . . ?
N14 Gd2 N9 62.03(7) . . ?
O14 Gd2 N9 104.77(8) . . ?
N10 Gd2 N9 66.14(7) . . ?
C17 N1 C1 110.1(2) . . ?
C17 N1 C9 111.2(2) . . ?
C1 N1 C9 110.0(2) . . ?
C17 N1 Gd1 106.40(15) . . ?
C1 N1 Gd1 107.27(15) . . ?
C9 N1 Gd1 111.69(15) . . ?
C2 N2 C3 104.0(2) . . ?
C2 N2 Gd1 116.35(17) . . ?
C3 N2 Gd1 139.41(17) . . ?
C2 N3 C8 107.2(2) . . ?
C2 N3 H3A 126.4 . . ?
C8 N3 H3A 126.4 . . ?
C10 N4 C11 105.1(2) . . ?
C10 N4 Gd1 120.20(18) . . ?
C11 N4 Gd1 134.07(17) . . ?
C10 N5 C16 107.4(2) . . ?
C10 N5 H5A 126.3 . . ?
C16 N5 H5A 126.3 . . ?
C19 N6 C27 119.9(2) . . ?
C19 N6 Gd1 124.26(18) . . ?
C27 N6 Gd1 115.48(17) . . ?
O5 N7 O3 121.7(2) . . ?
O5 N7 O4 121.5(2) . . ?
O3 N7 O4 116.8(2) . . ?
O8 N8 O6 122.7(3) . . ?
O8 N8 O7 121.4(3) . . ?
O6 N8 O7 115.9(2) . . ?
C28 N9 C36 110.8(2) . . ?
C28 N9 C44 110.5(2) . . ?
C36 N9 C44 110.9(2) . . ?
C28 N9 Gd2 107.14(16) . . ?
C36 N9 Gd2 111.90(16) . . ?
C44 N9 Gd2 105.34(16) . . ?
C29 N10 C30 104.8(2) . . ?
C29 N10 Gd2 116.02(18) . . ?
C30 N10 Gd2 139.03(18) . . ?
C29 N11 C35 106.9(2) . . ?
C29 N11 H11A 126.5 . . ?
C35 N11 H11A 126.5 . . ?
C37 N12 C38 105.0(2) . . ?
C37 N12 Gd2 120.3(2) . . ?
C38 N12 Gd2 134.68(18) . . ?
C37 N13 C43 107.2(2) . . ?
C37 N13 H13A 126.4 . . ?
C43 N13 H13A 126.4 . . ?
C46 N14 C54 119.4(3) . . ?
C46 N14 Gd2 124.9(2) . . ?
C54 N14 Gd2 115.07(18) . . ?
O13 N15 O11 122.6(3) . . ?
O13 N15 O12 121.7(3) . . ?
O11 N15 O12 115.8(2) . . ?
O16 N16 O15 122.1(4) . . ?
O16 N16 O14 122.3(4) . . ?
O15 N16 O14 115.6(3) . . ?
C17 O1 C18 113.6(2) . . ?
C26 O2 Gd1 122.18(17) . . ?
N7 O3 Gd1 96.14(15) . . ?
N7 O4 Gd1 95.21(15) . . ?
N8 O6 Gd1 94.56(16) . . ?
N8 O7 Gd1 98.08(16) . . ?
C44 O9 C45 114.4(3) . . ?
C53 O10 Gd2 121.68(17) . . ?
N15 O11 Gd2 95.40(16) . . ?
N15 O12 Gd2 96.74(16) . . ?
N16 O14 Gd2 94.2(2) . . ?
N16 O15 Gd2 98.3(2) . . ?
C55 O17 H17A 109.5 . . ?
C56 O18 H18 109.5 . . ?
C58 O19 C59 112.2(3) . . ?
C63 O20 C62 112.6(4) . . ?

_refine_diff_density_max         1.668
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.121

